1147071
  -OEChem-04232416122D

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    2.8660   -1.6307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    3.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6491    4.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    2.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7590    5.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448    4.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830    4.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    3.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -3.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  2  0  0  0  0
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  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 17  1  0  0  0  0
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 13 34  1  0  0  0  0
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 17 22  1  0  0  0  0
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 22 45  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1147071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIQAAAADA6BniAywJPMEACoA6VyVACCgCAlByAImCEwZtgIIHrB19GEIYhglADIzccdiACOiAAAAAQDAAAQAAAACAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-phenyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-1-pyrrolyl)-2-methylphenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]benzamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[5-(3,4-diacetyl-2,5-dimethylpyrrol-1-yl)-2-methylphenyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[5-(3,4-diethanoyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-phenyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-phenyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23ClN2O3/c1-13-10-11-18(12-21(13)26-24(30)19-8-6-7-9-20(19)25)27-14(2)22(16(4)28)23(15(27)3)17(5)29/h6-12H,1-5H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIVLVLXZOKNOFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
422.1397203

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2C(=C(C(=C2C)C(=O)C)C(=O)C)C)NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2C(=C(C(=C2C)C(=O)C)C(=O)C)C)NC(=O)C3=CC=CC=C3Cl

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.1397203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
14  18  8
15  20  8
18  19  8
19  20  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  7  8
5  8  8
7  9  8
8  10  8
9  10  8

$$$$